[molpro-user] Error in MCSCF.

Wed Apr 25 02:55:15 BST 2007

Hello,
This following is my input file:
***,C24H32N16Co2
memory,250,m
gprint,basis,orbital
geomtyp=xyz
geometry={
74
This is a geometry input for coco
Co    -1.508844   -0.116573    0.290916
N     -1.090291   -1.969476    1.441869
N     -2.554343   -1.604492   -0.649692
N     -2.739269    0.922000   -1.168581
N     -0.165848    1.379741    0.787978
N      0.167249   -0.557671   -0.981843
N     -2.846370    0.377280    1.858538
C     -0.397053   -2.136197    2.710564
C     -1.546738   -3.012396    0.878328
C     -2.366101   -2.878586   -0.298860
C     -3.328666   -1.303505   -1.681699
C     -3.424530    0.139889   -1.926791
C     -2.866252    2.364474   -1.390237
Co     1.595606    0.492434    0.214456
N     -0.315512    2.150806    1.716661
N      0.416364   -1.633784   -1.437981
C     -3.596112    0.412835    2.694348
C      0.682533   -1.106502    2.930401
H      0.001758   -3.020418    2.739574
H     -1.040116   -2.077075    3.433364
H     -1.354532   -3.853443    1.222437
C     -2.960827   -3.909835   -1.013674
C     -3.957983   -2.286727   -2.418478
H     -3.959245    0.478567   -2.606978
C     -3.561236    2.977903   -0.207262
H     -1.946185    2.768229   -1.408383
H     -3.379138    2.591000   -2.170447
N      1.608618   -1.048289    1.797894
N      3.155618   -0.797243   -0.242629
N      2.527970    1.325951   -1.580004
N      2.788754    1.715628    1.441164
N     -0.469506    2.880925    2.581314
N      0.661328   -2.690002   -1.855579
C     -4.593750    0.431135    3.764897
H      0.273760   -0.234761    3.055950
H      1.174983   -1.324869    3.736333
H     -2.816573   -4.797213   -0.776013
C     -3.745120   -3.598245   -2.050769
H     -4.505285   -2.072986   -3.138629
H     -4.430472    2.561898   -0.087579
H     -3.037945    2.822057    0.594496
N     -3.729883    4.412080   -0.410405
C      2.539456   -1.893717    1.712174
C      3.869737   -0.593009   -1.348646
C      3.405850   -1.836743    0.546387
C      3.470160    0.626512   -2.067486
C      2.155498    2.540866   -2.295498
C      3.607267    2.182293    2.031527
H     -4.906705    1.334422    3.790504
H     -5.321342   -0.190927    3.609231
H     -4.004283    0.471782    4.512264
H     -4.158665   -4.278484   -2.532277
H      2.666299   -2.534476    2.373471
C      4.855458   -1.469338   -1.733716
C      4.402172   -2.758567    0.217462
H      3.894982    0.879184   -2.854963
H      2.784875    2.698754   -3.017947
H      2.191812    3.298628   -1.691010
C      0.766959    2.408353   -2.855076
C      4.681972    2.757640    2.838379
H      5.344757   -1.323502   -2.511778
C      5.102669   -2.573983   -0.936807
H      4.583869   -3.480860    0.773799
H      0.155941    2.336991   -2.060449
H      0.753357    1.615571   -3.397667
N      0.435113    3.630489   -3.591453
H      4.419789    3.699144    2.912206
H      5.458219    2.806181    2.275479
H      4.970081    1.897392    3.191919
H      5.747822   -3.193370   -1.190448
H     -4.550153    4.577018   -0.958048
H     -2.930993    4.777285   -0.888413
H      0.251014    4.370139   -2.944067
H      1.203624    3.884995   -4.178517}

basis
Co=ECP2
C=sto-3G
N=sto-3G
H=sto-3G
end

uhf
occ,173;closed,167;wf,340,1,6;

multi
occ,173;closed,163;core,155;
wf,340,1,6;

mrci
occ,173;closed,163;core,155;
wf,340,1,6;

Thanks a lot.
mingwei

On 24/04/07, Peter Knowles <molpro at molpro.net> wrote:
>
> Please send the input that produces this, so that we can try to
> reproduce the problem here.
> Thanks.
> Peter Knowles
> On 24 Apr 2007, at 07:49, Wang Mingwei wrote:
>
> > Hi everyone,
> >   I got this following error message in a multi calculation:
> >
> >  Number of core orbitals:        149 (149 )
> >  Number of closed-shell orbitals:  6 (  6 )
> >  Number of active  orbitals:      10 ( 10 )
> >  Number of external orbitals:     93 ( 93 )
> >
> >  Number of CSFs:     210 (    210 determinants,    210 intermediate
> > states)
> >  CI vector dump at record                   1.1
> >
> >  Valence orbitals read from record       2200.2  Type=UHF/NATURAL
> > (state 1.1)
> >  Frozen core orbitals read from record   2200.2  Type=UHF/NATURAL
> > (state 1.1)
> >
> >  ?ERROR IN RESERVE_DUMP: NO RECORD GIVEN
> >
> > Could anyone tell me the reason?
> >
> > Thanks a lot.
> >
> > mingwei
> >
>
> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place,
> Cardiff CF10 3AT, UK
> Telephone: +44 29208 79182 Fax: +44 2920874030  Skype: callto://
> pjknowles
> Email KnowlesPJ at Cardiff.ac.uk  WWW http://www.cardiff.ac.uk/chemy/
> staff/knowles.html
>
>
>
>
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